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LigAdvisor: a versatile and user-friendly web-platform for drug design

Although several tools facilitating in silico drug design are available, their results are usually difficult to integrate with publicly available information or require further processing to be fully exploited. The rational design of multi-target ligands (polypharmacology) and the repositioning of k...

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Autores principales: Pinzi, Luca, Tinivella, Annachiara, Gagliardelli, Luca, Beneventano, Domenico, Rastelli, Giulio
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Oxford University Press 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8262749/
https://www.ncbi.nlm.nih.gov/pubmed/34023895
http://dx.doi.org/10.1093/nar/gkab385
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author Pinzi, Luca
Tinivella, Annachiara
Gagliardelli, Luca
Beneventano, Domenico
Rastelli, Giulio
author_facet Pinzi, Luca
Tinivella, Annachiara
Gagliardelli, Luca
Beneventano, Domenico
Rastelli, Giulio
author_sort Pinzi, Luca
collection PubMed
description Although several tools facilitating in silico drug design are available, their results are usually difficult to integrate with publicly available information or require further processing to be fully exploited. The rational design of multi-target ligands (polypharmacology) and the repositioning of known drugs towards unmet therapeutic needs (drug repurposing) have raised increasing attention in drug discovery, although they usually require careful planning of tailored drug design strategies. Computational tools and data-driven approaches can help to reveal novel valuable opportunities in these contexts, as they enable to efficiently mine publicly available chemical, biological, clinical, and disease-related data. Based on these premises, we developed LigAdvisor, a data-driven webserver which integrates information reported in DrugBank, Protein Data Bank, UniProt, Clinical Trials and Therapeutic Target Database into an intuitive platform, to facilitate drug discovery tasks as drug repurposing, polypharmacology, target fishing and profiling. As designed, LigAdvisor enables easy integration of similarity estimation results with clinical data, thereby allowing a more efficient exploitation of information in different drug discovery contexts. Users can also develop customizable drug design tasks on their own molecules, by means of ligand- and target-based search modes, and download their results. LigAdvisor is publicly available at https://ligadvisor.unimore.it/.
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spelling pubmed-82627492021-07-08 LigAdvisor: a versatile and user-friendly web-platform for drug design Pinzi, Luca Tinivella, Annachiara Gagliardelli, Luca Beneventano, Domenico Rastelli, Giulio Nucleic Acids Res Web Server Issue Although several tools facilitating in silico drug design are available, their results are usually difficult to integrate with publicly available information or require further processing to be fully exploited. The rational design of multi-target ligands (polypharmacology) and the repositioning of known drugs towards unmet therapeutic needs (drug repurposing) have raised increasing attention in drug discovery, although they usually require careful planning of tailored drug design strategies. Computational tools and data-driven approaches can help to reveal novel valuable opportunities in these contexts, as they enable to efficiently mine publicly available chemical, biological, clinical, and disease-related data. Based on these premises, we developed LigAdvisor, a data-driven webserver which integrates information reported in DrugBank, Protein Data Bank, UniProt, Clinical Trials and Therapeutic Target Database into an intuitive platform, to facilitate drug discovery tasks as drug repurposing, polypharmacology, target fishing and profiling. As designed, LigAdvisor enables easy integration of similarity estimation results with clinical data, thereby allowing a more efficient exploitation of information in different drug discovery contexts. Users can also develop customizable drug design tasks on their own molecules, by means of ligand- and target-based search modes, and download their results. LigAdvisor is publicly available at https://ligadvisor.unimore.it/. Oxford University Press 2021-05-22 /pmc/articles/PMC8262749/ /pubmed/34023895 http://dx.doi.org/10.1093/nar/gkab385 Text en © The Author(s) 2021. Published by Oxford University Press on behalf of Nucleic Acids Research. https://creativecommons.org/licenses/by-nc/4.0/This is an Open Access article distributed under the terms of the Creative Commons Attribution-NonCommercial License (http://creativecommons.org/licenses/by-nc/4.0/ (https://creativecommons.org/licenses/by-nc/4.0/) ), which permits non-commercial re-use, distribution, and reproduction in any medium, provided the original work is properly cited. For commercial re-use, please contact journals.permissions@oup.com
spellingShingle Web Server Issue
Pinzi, Luca
Tinivella, Annachiara
Gagliardelli, Luca
Beneventano, Domenico
Rastelli, Giulio
LigAdvisor: a versatile and user-friendly web-platform for drug design
title LigAdvisor: a versatile and user-friendly web-platform for drug design
title_full LigAdvisor: a versatile and user-friendly web-platform for drug design
title_fullStr LigAdvisor: a versatile and user-friendly web-platform for drug design
title_full_unstemmed LigAdvisor: a versatile and user-friendly web-platform for drug design
title_short LigAdvisor: a versatile and user-friendly web-platform for drug design
title_sort ligadvisor: a versatile and user-friendly web-platform for drug design
topic Web Server Issue
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8262749/
https://www.ncbi.nlm.nih.gov/pubmed/34023895
http://dx.doi.org/10.1093/nar/gkab385
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